RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0136229
RefMet nameHomocitric acid
Systematic name(2R)-2-hydroxybutane-1,2,4-tricarboxylic acid
SynonymsPubChem Synonyms
Exact mass206.042655 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC7H10O7View other entries in RefMet with this formula
Molecular descriptors
Molfile38351 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t7-/m1/s1
InChIKeyXKJVEVRQMLKSMO-SSDOTTSWSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC(C[C@@](CC(=O)O)(C(=O)O)O)C(=O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassOrganic acids
Main ClassCarboxylic acids
Sub ClassTricarboxylic acids
Distribution of Homocitric acid in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
PlatformPlatform (MS/NMR) used for detection
ChromatographyChromatography methods used for detection
StudiesNMDR Studies reporting Homocitric acid
External Links
Pubchem CID439459
ChEBI ID52222
KEGG IDC01251
HMDB IDHMDB0003518
Chemspider ID388564
EPA CompToxDTXCID60811851
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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